(2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid

C12H12N2O6S — CID 61143430

IUPAC(2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid
SMILESN#Cc1ccccc1S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O6S/c13-7-8-3-1-2-4-10(8)21(19,20)14-9(12(17)18)5-6-11(15)16/h1-4,9,14H,5-6H2,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyHUJQACWBHITMEE-VIFPVBQESA-N
MW312.30 g/mol
LogP0.15
Rot. Bonds7

About (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid

(2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid (PubChem CID 61143430) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid
PubChem CID61143430
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name(2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid
SMILESN#Cc1ccccc1S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O6S/c13-7-8-3-1-2-4-10(8)21(19,20)14-9(12(17)18)5-6-11(15)16/h1-4,9,14H,5-6H2,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyHUJQACWBHITMEE-VIFPVBQESA-N
XLogP0.15
TPSA144.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43386741
2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid
CID 68818458
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144131
2-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93084103
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
2-cyano-N-(2-methyl-1-phenylpropyl)benzenesulfonamide
CID 17464362
2-[(2-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61244813
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006
(2S)-2-[(2-bromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935022
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
CID 104934664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid (CID 61143430) is (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid is N#Cc1ccccc1S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid?
The InChIKey is HUJQACWBHITMEE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O6S/c13-7-8-3-1-2-4-10(8)21(19,20)14-9(12(17)18)5-6-11(15)16/h1-4,9,14H,5-6H2,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid?
(2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid has a molecular weight of 312.30 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 61143430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).